Information card for entry 7243945

Structure parameters

• Chemical name: N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
• Formula: C22 H24 Cl F N4 O3
• Calculated formula: C22 H24 Cl F N4 O3
• SMILES: N(c1c2c(cc(OC)c(OCCCN3CCOCC3)c2)ncn1)c1cc(c(cc1)F)Cl
• Title of publication: Structure determination of small molecule compounds by an electron diffractometer for 3D ED/MicroED
• Authors of publication: Ito, Sho; White, Fraser J.; Okunishi, Eiji; Aoyama, Yoshitaka; Yamano, Akihito; Sato, Hiroyasu; Ferrara, Joseph D.; Jasnowski, Michał; Meyer, Mathias
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 48
• Pages of publication: 8622 - 8630
• a: 9.146 ± 0.004 Å
• b: 9.99 ± 0.005 Å
• c: 13.028 ± 0.005 Å
• α: 93.78 ± 0.04°
• β: 97 ± 0.04°
• γ: 101.72 ± 0.04°
• Cell volume: 1151.8 ± 0.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.208
• Residual factor for significantly intense reflections: 0.1545
• Weighted residual factors for significantly intense reflections: 0.3466
• Weighted residual factors for all reflections included in the refinement: 0.3697
• Goodness-of-fit parameter for all reflections included in the refinement: 2.167
• Diffraction radiation probe: electron
• Diffraction radiation wavelength: 0.0251 Å
• Diffraction radiation type: 200keVelectrons
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No